General Information of the Compound
Compound ID
CP0404501
Compound Name
4-(4-methylpyridin-3-yl)-1-pyrazin-2-ylbenzimidazole
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Structure
Formula
C17H13N5
Molecular Weight
287.326
Canonical SMILES
Cc1ccncc1-c1cccc2n(cnc12)-c1cnccn1
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InChI
InChI=1S/C17H13N5/c1-12-5-6-18-9-14(12)13-3-2-4-15-17(13)21-11-22(15)16-10-19-7-8-20-16/h2-11H,1H3
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InChIKey
PWNBMSMZAGANKS-UHFFFAOYSA-N
Physicochemical Property
logP
3.18592
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
56.49
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 56952126
SID: 135664296
ChEMBL ID
CHEMBL2147035
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01584, Steroid 17-alpha-hydroxylase/17,20 lyase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000541 HEK-2 Homo sapiens (Human)  1
1
IC50 = 37 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 37 nM
   TI
   LI
   LO
   TS